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IBS-ZINC02195277

 MMsINC code: MMs01798651
Type: Ionized
Formula: C26H24N3O4S2-
SMILES:   S1\C(=C/c2cn(nc2-c2ccc(OCC(C)C)cc2)-c2ccccc2)\C(=O)N(CCC(=O)
[O-])C1=S
InChI:   InChI=1/C26H25N3O4S2/c1-17(2)16-33-21-10-8-18(9-11-21)24-19(15-29(27-24)20-6-4-3-5-7-20)14-22-25(32)28(26(34)35-22)13-12-23(30)31/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,31)/p-1/b22-14-

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Potential Energy
Epot(MMFF94)=64.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.627 g/mol  logS: -7.70638  SlogP: 3.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303154  Sterimol/B1: 3.37281  Sterimol/B2: 3.85568  Sterimol/B3: 5.60356
  Sterimol/B4: 12.5788  Sterimol/L: 19.3028 
 
 Surface and Volume Properties
  Accessible surface: 830.202  Positive charged surface: 420.275  Negative charged surface: 409.927  Volume: 466.75
  Hydrophobic surface: 536.275  Hydrophilic surface: 293.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01798650
IBS-ZINC02195277